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《Journal of Atomic and Molecular Physics》 2011-04
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Influence of Sc doping concentration on electronic structure and optical properties of ZnO

WU Yu-Xi~1,ZHANG Hao~1,HAN Long~1,GU Shu-Lin~2,QU Li-Cheng~1,LI Teng~3 (1.Department of Physics,College of Sciences,China University of Mining and Technology,Xuzhou 221116,China; 2.Department of Physics & National Laboratory of Solid State Microstructures,Nanjing University,Nanjing 210093,Chinai 3.Department of Aviation Ammunition,Xuzhou Air Force College,Xuzhou 221000,China)  
In this paper,we adopt the density functional theory(DFT)plane wave pseudopotential method to study the crystal structure,electronic structure and optical property for the different concentrations of Sc doped ZnO system.We optimize the structure of Sc and get the basis of numerical simulation. The results show that with the adoption of Sc,the lattice constants of the system increase gradually, the energy of the system becomes larger,the Fermi level enters into the conduction band,the system shows Metallic gradually and the band gap becomes wider.On the other hand,certain changes of the optical properties of doped ZnO have taken place,i.e.,a new absorption peak happens in ZnO absorption spectrum and the blue shift of absorption edge with the new peak occurs in the imagery part of dielectric function.
【Fund】: 国家973项目(2011CB302003);; 国家自然科学基金重点项目(60990312);; 中央高校基金科研业务费专项资金(2010LKWL11)
【CateGory Index】: O483
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